Publication result detail

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

CAGARDOVÁ, D.;TRUKSA, J.; MICHALÍK, M.; RICHTÁR, J.; KRAJČOVIČ, J.; WEITER, M.; LUKEŠ, V.

Original Title

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

English Title

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

Type

WoS Article

Original Abstract

A systematic study of (7,8-dimethylated) alloxazine, isoalloxazine, and their derivatives with substituted N(1) and N(10) positions was conducted using the density functional theory. The main aim of this work was the direct investigation of substituent effect on the molecular structure. Furthermore, HOMED aromaticity indices were calculated to describe the scope of the geometry changes. Frontier molecular orbitals of reference alloxazine, isoalloxazine and lumichrome derivatives were discussed by means of changes in their shape and energy levels. Photophysical properties were analyzed by determination of optical transition energies using the TD-DFT method. Obtained results were compared with previously published experimental data.

English abstract

A systematic study of (7,8-dimethylated) alloxazine, isoalloxazine, and their derivatives with substituted N(1) and N(10) positions was conducted using the density functional theory. The main aim of this work was the direct investigation of substituent effect on the molecular structure. Furthermore, HOMED aromaticity indices were calculated to describe the scope of the geometry changes. Frontier molecular orbitals of reference alloxazine, isoalloxazine and lumichrome derivatives were discussed by means of changes in their shape and energy levels. Photophysical properties were analyzed by determination of optical transition energies using the TD-DFT method. Obtained results were compared with previously published experimental data.

Keywords

Aromaticity index; vertical excited transitions; excited states; fluorescence; lumichrome; alloxazine

Key words in English

Aromaticity index; vertical excited transitions; excited states; fluorescence; lumichrome; alloxazine

Authors

CAGARDOVÁ, D.;TRUKSA, J.; MICHALÍK, M.; RICHTÁR, J.; KRAJČOVIČ, J.; WEITER, M.; LUKEŠ, V.

RIV year

2022

Released

01.10.2020

Publisher

SCIENDO

Location

WARSAW

ISBN

1339-3065

Periodical

Acta Chimica Slovaca

Volume

13

Number

2

State

Slovak Republic

Pages from

1

Pages to

9

Pages count

9

URL

https://www.sciendo.com/article/10.2478/acs-2020-0017

BibTex

@article{BUT176963,
  author="CAGARDOVÁ, D. and TRUKSA, J. and MICHALÍK, M. and RICHTÁR, J. and KRAJČOVIČ, J. and WEITER, M. and LUKEŠ, V.",
  title="Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives",
  journal="Acta Chimica Slovaca",
  year="2020",
  volume="13",
  number="2",
  pages="1--9",
  doi="10.2478/acs-2020-0017",
  issn="1337-978X",
  url="https://www.sciendo.com/article/10.2478/acs-2020-0017"
}